GENERAL INFO

Title: 000017319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -899.866700446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2742 -4.6362 -0.0539 4.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9836 -135.4204 -124.8090 -0.8830 -3.1588 -2.3028

JOB |

Energies

Energy Value Units
SCF Done: -899.866686932 Eh
Zero-point correction 0.371860 Eh
Thermal correction to Energy 0.392011 Eh
Thermal correction to Enthalpy 0.392955 Eh
Thermal correction to Gibbs Free Energy 0.321173 Eh
Sum of electronic and zero-point Energies -899.494827 Eh
Sum of electronic and thermal Energies -899.474676 Eh
Sum of electronic and thermal Enthalpies -899.473732 Eh
Sum of electronic and thermal Free Energies -899.545514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3093 -4.6308 -0.1918 4.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6729 -135.7907 -124.8440 0.5849 -2.1474 1.5755

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